2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H25NO6S — CID 19120442

IUPAC2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C25H25NO6S/c1-3-10-31-18-6-4-5-16(13-18)22-21-23(27)19-12-15(2)7-8-20(19)32-24(21)25(28)26(22)17-9-11-33(29,30)14-17/h4-8,12-13,17,22H,3,9-11,14H2,1-2H3
InChIKeyZDUKOAAMZRPDJA-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.62
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19120442) has the molecular formula C25H25NO6S and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID19120442
Molecular FormulaC25H25NO6S
Molecular Weight467.54 g/mol
Exact Mass467.14
IUPAC Name2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C25H25NO6S/c1-3-10-31-18-6-4-5-16(13-18)22-21-23(27)19-12-15(2)7-8-20(19)32-24(21)25(28)26(22)17-9-11-33(29,30)14-17/h4-8,12-13,17,22H,3,9-11,14H2,1-2H3
InChIKeyZDUKOAAMZRPDJA-UHFFFAOYSA-N
XLogP3.62
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40872165
(1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42387457
1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120415
2-(1,1-dioxothiolan-3-yl)-1-(4-hexoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120618
2-(1,1-dioxothiolan-3-yl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120462
2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5113268
1-(3-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120603
7-fluoro-2-(4-methylphenyl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855937
1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857968
2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4242620
2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120582
7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120471

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19120442) is 2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is ZDUKOAAMZRPDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6S/c1-3-10-31-18-6-4-5-16(13-18)22-21-23(27)19-12-15(2)7-8-20(19)32-24(21)25(28)26(22)17-9-11-33(29,30)14-17/h4-8,12-13,17,22H,3,9-11,14H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 467.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19120442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).